#------------------------------------------------------------------------------ #$Date: 2021-04-08 12:43:29 +0300 (Thu, 08 Apr 2021) $ #$Revision: 263984 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561579.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1561579 loop_ _publ_author_name 'Greenfield, Joshua T.' 'Ovidiu Garlea, V.' 'Kamali, Saeed' 'Chen, Michael' 'Kovnir, Kirill' _publ_section_title ; Synthesis, crystal growth, structural and magnetic characterization of NH4MCl2(HCOO), M=(Fe, Co, Ni) ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 222 _journal_page_last 229 _journal_paper_doi 10.1016/j.jssc.2015.09.016 _journal_volume 236 _journal_year 2016 _chemical_formula_sum 'C H5 Cl2 N Ni O2' _chemical_formula_weight 192.67 _chemical_name_common NH4NiCl2(HCOO) _chemical_name_systematic NH4NiCl2(HCOO) _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method manual _cell_angle_alpha 90 _cell_angle_beta 107.68(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.5980(15) _cell_length_b 11.336(2) _cell_length_c 6.7530(14) _cell_measurement_temperature 90(2) _cell_measurement_theta_max 32.036 _cell_measurement_theta_min 3.339 _cell_volume 554.2(2) _computing_cell_refinement 'APEX2 V2014.11-0 (Bruker, 2014)' _computing_data_collection 'APEX2 V2014.11-0 (Bruker, 2014)' _computing_data_reduction 'SAINT V8.30A (Bruker, 2012)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXTL-2013/1 (Bruker, 2013)' _diffrn_ambient_temperature 90(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device_type 'Bruker APEX II CCD area-detector' _diffrn_measurement_method 'profile data from \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0233 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 941 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 32.036 _diffrn_reflns_theta_min 3.339 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 4.349 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_correction_T_min 0.619 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'TWINABS 2008/1 (Bruker, 2008)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.309 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 384 _exptl_crystal_size_max 0.193 _exptl_crystal_size_mid 0.074 _exptl_crystal_size_min 0.042 _refine_diff_density_max 0.319 _refine_diff_density_min -0.468 _refine_diff_density_rms 0.084 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 45 _refine_ls_number_reflns 941 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.112 _refine_ls_R_factor_all 0.0171 _refine_ls_R_factor_gt 0.0157 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+0.6686P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0386 _refine_ls_wR_factor_ref 0.0394 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 889 _reflns_number_total 941 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file JSSC-2016-236-222.cif _cod_data_source_block MC168_twin4 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1561579 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; F:\JT9ECE~1\work\mc168_twin4.res created by SHELXL-2014/7 REM mc168_twin4 in C2/c REM R1 = 0.0157 for 889 Fo > 4sig(Fo) and 0.0171 for all 941 data REM 45 parameters refined using 0 restraints REM Highest difference peak 0.319, deepest hole -0.468, 1-sigma level 0.084 TITL mc168_twin4 in C2/c CELL 0.71073 7.5980 11.3360 6.7530 90.000 107.682 90.000 ZERR 4.0000 0.0015 0.0023 0.0014 0.000 0.030 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O CL NI UNIT 4 20 4 8 8 4 MERG 2 FMAP 2 GRID PLAN TEMP -183 HTAB N1 O1 L.S. 20 ACTA WGHT 0.000000 0.668600 FVAR 0.16409 NI1 6 0.000000 0.000000 0.000000 10.50000 0.00765 0.00625 = 0.00434 0.00009 0.00230 -0.00001 CL1 5 -0.228797 -0.043193 0.172395 11.00000 0.00808 0.01023 = 0.00588 -0.00068 0.00255 -0.00121 N1 3 0.000000 0.323874 -0.250000 10.50000 0.01317 0.00927 = 0.00803 0.00000 0.00316 0.00000 O1 4 0.008795 0.173151 0.085737 11.00000 0.01547 0.00774 = 0.00667 0.00005 0.00514 -0.00006 C1 1 0.000000 0.222505 0.250000 10.50000 0.01152 0.00702 = 0.00994 0.00000 0.00520 0.00000 H1 2 0.000000 0.308471 0.250000 10.50000 0.01737 H2B 2 0.099051 0.368975 -0.228827 11.00000 0.02936 H2A 2 0.017236 0.278462 -0.141106 11.00000 0.02118 HKLF 4 REM mc168_twin4 in C2/c REM R1 = 0.0157 for 889 Fo > 4sig(Fo) and 0.0171 for all 941 data REM 45 parameters refined using 0 restraints END WGHT 0.0000 0.6661 REM Highest difference peak 0.319, deepest hole -0.468, 1-sigma level 0.084 Q1 1 0.1278 0.0097 0.0364 11.00000 0.05 0.32 Q2 1 0.0086 0.1967 0.1678 11.00000 0.05 0.31 Q3 1 -0.1968 0.0568 0.0241 11.00000 0.05 0.30 Q4 1 0.0032 -0.0086 0.1735 11.00000 0.05 0.29 Q5 1 -0.2217 0.0236 0.3377 11.00000 0.05 0.28 Q6 1 0.0163 0.2128 0.0291 11.00000 0.05 0.28 Q7 1 -0.0990 0.0281 0.1995 11.00000 0.05 0.25 Q8 1 -0.1385 -0.0377 0.0726 11.00000 0.05 0.25 Q9 1 0.1015 -0.0306 0.0133 11.00000 0.05 0.24 Q10 1 -0.2786 -0.0621 -0.0002 11.00000 0.05 0.24 Q11 1 0.1662 0.2526 -0.0501 11.00000 0.05 0.23 Q12 1 -0.1048 -0.0349 0.2132 11.00000 0.05 0.23 Q13 1 -0.0644 -0.1007 0.1532 11.00000 0.05 0.23 Q14 1 -0.3635 0.0564 0.0686 11.00000 0.05 0.22 Q15 1 0.0000 0.2654 0.2500 10.50000 0.05 0.22 Q16 1 -0.1548 0.2735 0.0243 11.00000 0.05 0.22 Q17 1 -0.2467 -0.0010 -0.0442 11.00000 0.05 0.21 Q18 1 -0.0667 0.1756 0.0600 11.00000 0.05 0.21 Q19 1 -0.3263 -0.0038 0.2752 11.00000 0.05 0.21 Q20 1 0.1216 0.0951 0.1175 11.00000 0.05 0.21 ; _shelx_res_checksum 13281 _shelx_hkl_file ; 2 0 0 228.05 5.52 4 0 0 1000.00 24.06 6 0 0 64.81 1.65 8 0 0 193.16 4.78 1 1 0 490.18 8.43 3 1 0 111.61 1.93 5 1 0 337.59 5.74 7 1 0 4.25 0.14 9 1 0 145.78 4.24 0 2 0 509.26 12.27 2 2 0 83.69 1.44 4 2 0 222.22 3.82 6 2 0 0.51 0.05 8 2 0 58.38 1.33 10 2 0 4.75 0.44 1 3 0 153.78 2.83 3 3 0 28.43 0.52 5 3 0 137.01 2.37 7 3 0 2.54 0.12 9 3 0 78.89 2.05 0 4 0 445.38 10.73 2 4 0 37.08 0.66 4 4 0 234.49 4.03 6 4 0 27.36 0.57 8 4 0 64.11 1.69 10 4 0 15.61 0.64 1 5 0 312.61 5.31 3 5 0 181.15 3.11 5 5 0 146.33 2.54 7 5 0 49.43 1.33 9 5 0 54.02 1.47 0 6 0 375.17 8.99 2 6 0 347.43 5.92 4 6 0 188.81 3.25 6 6 0 112.32 2.84 8 6 0 55.49 1.50 10 6 0 31.18 1.16 1 7 0 116.59 2.02 3 7 0 132.94 2.30 5 7 0 38.98 1.06 7 7 0 66.02 1.75 9 7 0 7.13 0.33 0 8 0 0.85 0.07 2 8 0 134.79 2.34 4 8 0 2.00 0.12 6 8 0 56.64 1.52 8 8 0 5.94 0.30 1 9 0 56.77 1.02 3 9 0 112.96 2.35 5 9 0 9.65 0.36 7 9 0 93.86 2.43 9 9 0 0.98 0.58 0 10 0 0.69 0.09 2 10 0 255.87 4.81 4 10 0 2.21 0.16 6 10 0 104.80 2.69 8 10 0 6.13 0.32 1 11 0 52.98 0.97 3 11 0 105.92 2.69 5 11 0 4.42 0.24 7 11 0 93.21 2.44 0 12 0 4.05 0.19 2 12 0 255.82 6.27 4 12 0 5.72 0.27 6 12 0 115.43 2.99 1 13 0 39.03 0.97 3 13 0 83.95 2.19 5 13 0 7.48 0.34 0 14 0 1.73 0.40 2 14 0 70.19 1.79 4 14 0 0.40 0.11 1 15 0 9.54 1.03 3 15 0 25.61 0.79 5 15 0 4.46 0.67 2 16 0 37.74 1.63 -8 0 1 0.11 0.06 -6 0 1 0.08 0.04 -4 0 1 0.04 0.03 -2 0 1 0.07 0.02 0 0 1 0.02 0.01 2 0 1 0.10 0.03 4 0 1 0.01 0.03 6 0 1 0.04 0.04 8 0 1 0.08 0.09 -9 1 1 3.28 0.18 -7 1 1 7.23 0.18 -5 1 1 3.19 0.09 -3 1 1 25.58 0.44 -1 1 1 0.45 0.03 1 1 1 29.11 0.48 3 1 1 8.83 0.17 5 1 1 3.39 0.10 7 1 1 6.33 0.20 9 1 1 0.11 0.08 -10 2 1 0.00 0.11 -8 2 1 1.38 0.10 -6 2 1 10.16 0.22 -4 2 1 0.05 0.02 -2 2 1 173.92 2.92 0 2 1 0.12 0.02 2 2 1 215.68 3.74 4 2 1 2.83 0.08 6 2 1 51.37 0.96 8 2 1 1.00 0.10 10 2 1 11.91 0.64 -9 3 1 29.10 0.81 -7 3 1 31.28 0.66 -5 3 1 60.45 1.03 -3 3 1 45.46 0.77 -1 3 1 94.67 1.54 1 3 1 4.16 0.10 3 3 1 4.25 0.10 5 3 1 5.05 0.14 7 3 1 3.04 0.14 9 3 1 12.77 0.65 -10 4 1 5.33 0.29 -8 4 1 2.51 0.18 -6 4 1 0.06 0.03 -4 4 1 87.68 1.46 -2 4 1 7.67 0.15 0 4 1 418.37 6.78 2 4 1 22.55 0.47 4 4 1 201.86 3.30 6 4 1 14.41 0.36 8 4 1 55.71 1.43 10 4 1 1.84 0.28 -9 5 1 28.94 0.83 -7 5 1 73.87 1.60 -5 5 1 66.12 1.42 -3 5 1 96.56 1.59 -1 5 1 52.49 0.87 1 5 1 23.68 0.41 3 5 1 1.63 0.07 5 5 1 3.94 0.14 7 5 1 9.38 0.34 9 5 1 14.76 0.51 -10 6 1 0.56 0.12 -8 6 1 0.78 0.12 -6 6 1 14.64 0.39 -4 6 1 10.48 0.24 -2 6 1 127.27 2.23 0 6 1 70.90 1.15 2 6 1 190.82 3.34 4 6 1 54.25 1.10 6 6 1 82.49 1.88 8 6 1 18.33 0.58 -9 7 1 41.65 1.15 -7 7 1 37.45 1.01 -5 7 1 71.15 1.39 -3 7 1 50.12 0.86 -1 7 1 36.57 0.63 1 7 1 18.26 0.34 3 7 1 0.14 0.04 5 7 1 0.98 0.09 7 7 1 10.17 0.38 9 7 1 10.08 0.41 -8 8 1 0.20 0.08 -6 8 1 2.89 0.19 -4 8 1 15.26 0.36 -2 8 1 41.94 0.73 0 8 1 45.64 0.79 2 8 1 76.94 1.39 4 8 1 39.01 0.82 6 8 1 40.91 1.09 8 8 1 13.65 0.49 -9 9 1 9.47 0.40 -7 9 1 21.00 0.64 -5 9 1 18.46 0.55 -3 9 1 21.32 0.47 -1 9 1 14.02 0.28 1 9 1 3.85 0.11 3 9 1 0.66 0.08 5 9 1 0.54 0.10 7 9 1 1.70 0.18 -8 10 1 0.09 0.09 -6 10 1 0.16 0.07 -4 10 1 6.74 0.23 -2 10 1 2.43 0.11 0 10 1 22.23 0.42 2 10 1 2.72 0.12 4 10 1 21.65 0.63 6 10 1 1.39 0.16 8 10 1 9.00 0.42 -7 11 1 1.14 0.15 -5 11 1 0.25 0.08 -3 11 1 1.43 0.12 -1 11 1 0.34 0.06 1 11 1 0.23 0.05 3 11 1 0.11 0.06 5 11 1 0.06 0.06 7 11 1 0.06 0.09 -6 12 1 0.02 0.06 -4 12 1 0.08 0.07 -2 12 1 0.17 0.05 0 12 1 1.34 0.12 2 12 1 0.08 0.06 4 12 1 1.70 0.17 6 12 1 0.15 0.09 -5 13 1 2.07 0.20 -3 13 1 6.55 0.28 -1 13 1 1.56 0.12 1 13 1 0.61 0.11 3 13 1 0.00 0.06 5 13 1 0.12 0.08 -6 14 1 0.00 0.09 -4 14 1 6.45 0.30 -2 14 1 3.24 0.21 0 14 1 23.20 0.81 2 14 1 6.71 0.35 4 14 1 20.01 0.63 -5 15 1 20.92 0.73 -3 15 1 7.08 0.34 1 15 1 0.25 0.12 3 15 1 0.65 0.14 2 16 1 36.81 1.97 -10 0 2 1.22 0.20 -8 0 2 110.84 2.86 -6 0 2 54.93 1.33 -4 0 2 126.82 2.93 -2 0 2 328.66 7.17 0 0 2 6.44 0.17 2 0 2 470.64 10.79 4 0 2 1.18 0.09 6 0 2 214.17 7.35 8 0 2 6.30 0.41 -11 1 2 75.70 3.64 -9 1 2 1.79 0.15 -7 1 2 310.44 5.25 -5 1 2 4.68 0.12 -3 1 2 900.73 14.62 -1 1 2 18.30 0.33 1 1 2 808.84 14.06 3 1 2 48.19 0.81 5 1 2 153.80 2.71 7 1 2 46.26 1.23 9 1 2 15.19 0.53 -10 2 2 3.68 0.26 -8 2 2 109.98 2.13 -6 2 2 70.67 1.24 -4 2 2 160.63 2.63 -2 2 2 437.85 7.64 0 2 2 93.74 1.53 2 2 2 571.30 9.93 4 2 2 15.11 0.29 6 2 2 252.92 4.86 8 2 2 1.40 0.15 -11 3 2 30.11 1.20 -9 3 2 0.26 0.07 -7 3 2 124.33 2.38 -5 3 2 0.58 0.05 -3 3 2 266.93 4.89 -1 3 2 3.30 0.08 1 3 2 256.94 4.85 3 3 2 20.57 0.45 5 3 2 90.19 1.78 7 3 2 30.77 0.69 9 3 2 13.27 0.70 -10 4 2 6.08 0.31 -8 4 2 53.52 1.10 -6 4 2 43.47 0.88 -4 4 2 79.43 1.52 -2 4 2 177.90 3.25 0 4 2 72.96 1.20 2 4 2 225.64 4.29 4 4 2 21.16 0.47 6 4 2 109.99 2.18 8 4 2 4.51 0.25 -9 5 2 27.59 0.79 -7 5 2 105.77 2.04 -5 5 2 90.22 1.73 -3 5 2 272.52 5.05 -1 5 2 167.84 2.72 1 5 2 256.56 4.46 3 5 2 103.87 2.02 5 5 2 88.17 1.75 7 5 2 37.69 0.83 9 5 2 21.50 0.99 -10 6 2 35.41 1.00 -8 6 2 47.82 1.24 -6 6 2 93.14 1.80 -4 6 2 135.65 2.56 -2 6 2 174.81 3.03 0 6 2 173.32 2.85 2 6 2 114.87 2.21 4 6 2 90.42 1.79 6 6 2 39.39 0.85 8 6 2 27.91 0.82 -9 7 2 59.23 1.54 -7 7 2 30.83 0.75 -5 7 2 158.83 3.01 -3 7 2 73.41 1.41 -1 7 2 255.02 4.17 1 7 2 96.80 1.60 3 7 2 141.61 2.74 5 7 2 59.41 1.23 7 7 2 40.45 1.09 -8 8 2 11.27 0.42 -6 8 2 59.50 1.32 -4 8 2 71.16 1.40 -2 8 2 56.95 1.07 0 8 2 165.32 2.72 2 8 2 27.57 0.60 4 8 2 151.08 2.93 6 8 2 7.10 0.30 8 8 2 70.03 1.80 -9 9 2 38.51 1.09 -7 9 2 2.76 0.22 -5 9 2 104.06 2.01 -3 9 2 3.18 0.13 -1 9 2 138.26 2.30 1 9 2 0.47 0.06 3 9 2 72.34 1.45 5 9 2 9.41 0.33 7 9 2 14.17 0.50 -8 10 2 5.03 0.27 -6 10 2 51.29 1.34 -4 10 2 53.93 1.09 -2 10 2 27.23 0.59 0 10 2 153.96 2.98 2 10 2 3.11 0.14 4 10 2 155.00 3.43 6 10 2 0.29 0.10 -7 11 2 4.49 0.26 -5 11 2 246.33 5.74 -3 11 2 7.88 0.24 -1 11 2 317.03 6.54 1 11 2 19.26 0.46 3 11 2 159.86 3.53 5 11 2 31.47 0.90 7 11 2 35.46 2.27 -6 12 2 56.11 1.46 -4 12 2 56.09 1.22 -2 12 2 27.94 0.67 0 12 2 138.20 3.07 2 12 2 2.94 0.16 4 12 2 132.33 3.19 6 12 2 0.48 0.12 -7 13 2 0.28 0.21 -5 13 2 104.23 2.56 -3 13 2 0.78 0.10 -1 13 2 124.73 2.99 1 13 2 0.61 0.09 3 13 2 62.56 1.60 5 13 2 6.68 0.32 -6 14 2 20.98 0.77 -4 14 2 25.06 0.81 -2 14 2 10.99 0.39 0 14 2 61.85 1.57 2 14 2 2.40 0.22 4 14 2 72.82 1.85 -5 15 2 45.83 1.71 -3 15 2 0.43 0.17 -1 15 2 57.74 1.48 1 15 2 4.10 0.29 3 15 2 35.95 1.55 -2 16 2 22.23 1.02 0 16 2 40.95 1.36 -10 0 3 0.00 0.17 -8 0 3 0.30 0.14 -6 0 3 0.13 0.06 -4 0 3 0.03 0.05 -2 0 3 0.20 0.05 0 0 3 0.06 0.05 2 0 3 0.07 0.05 4 0 3 0.18 0.06 6 0 3 0.16 0.13 8 0 3 0.00 0.15 -11 1 3 0.32 0.16 -9 1 3 5.80 0.27 -7 1 3 0.16 0.07 -5 1 3 34.66 0.64 -3 1 3 3.40 0.09 -1 1 3 110.24 1.90 1 1 3 3.37 0.09 3 1 3 33.64 0.62 5 1 3 0.12 0.07 7 1 3 4.64 0.26 9 1 3 0.31 0.16 -10 2 3 11.84 0.44 -8 2 3 8.48 0.28 -6 2 3 20.97 0.48 -4 2 3 0.22 0.04 -2 2 3 13.96 0.28 0 2 3 11.53 0.23 2 2 3 0.07 0.04 4 2 3 18.94 0.46 6 2 3 7.16 0.31 8 2 3 10.77 0.44 -11 3 3 0.03 0.37 -9 3 3 6.87 0.26 -7 3 3 15.12 0.39 -5 3 3 44.82 1.04 -3 3 3 66.87 1.21 -1 3 3 118.51 2.23 1 3 3 62.62 1.30 3 3 3 49.82 1.06 5 3 3 17.17 0.44 7 3 3 7.68 0.34 -10 4 3 24.44 0.86 -8 4 3 36.14 0.81 -6 4 3 18.59 0.49 -4 4 3 32.38 0.69 -2 4 3 0.39 0.04 0 4 3 1.27 0.05 2 4 3 28.50 0.64 4 4 3 16.04 0.43 6 4 3 32.80 0.77 8 4 3 23.83 0.78 -9 5 3 0.95 0.13 -7 5 3 68.12 1.44 -5 5 3 16.63 0.41 -3 5 3 245.75 4.79 -1 5 3 26.81 0.50 1 5 3 259.09 5.16 3 5 3 18.01 0.44 5 5 3 73.59 1.57 7 5 3 1.27 0.13 -10 6 3 23.68 0.82 -8 6 3 41.54 0.93 -6 6 3 22.23 0.53 -4 6 3 22.81 0.51 -2 6 3 2.06 0.09 0 6 3 1.03 0.06 2 6 3 16.91 0.42 4 6 3 20.13 0.50 6 6 3 39.16 0.91 8 6 3 24.59 1.15 -9 7 3 25.09 0.80 -7 7 3 3.51 0.19 -5 7 3 124.44 2.53 -3 7 3 14.30 0.39 -1 7 3 231.39 3.98 1 7 3 15.35 0.38 3 7 3 132.16 2.71 5 7 3 4.49 0.20 7 7 3 27.24 0.84 -8 8 3 9.79 0.40 -6 8 3 34.29 0.77 -4 8 3 0.33 0.08 -2 8 3 14.65 0.36 0 8 3 10.44 0.29 2 8 3 0.38 0.09 4 8 3 28.81 0.69 6 8 3 8.84 0.35 -9 9 3 1.00 0.17 -7 9 3 17.69 0.52 -5 9 3 9.02 0.31 -3 9 3 46.56 1.00 -1 9 3 17.25 0.53 1 9 3 46.44 1.01 3 9 3 10.52 0.31 5 9 3 19.32 0.58 7 9 3 1.23 0.19 -8 10 3 10.91 0.44 -6 10 3 0.15 0.11 -4 10 3 11.09 0.31 -2 10 3 4.06 0.16 0 10 3 4.77 0.21 2 10 3 9.38 0.29 4 10 3 0.06 0.09 6 10 3 8.41 0.39 -7 11 3 4.81 0.28 -5 11 3 0.56 0.10 -3 11 3 9.46 0.29 -1 11 3 0.54 0.11 1 11 3 9.29 0.32 3 11 3 0.43 0.10 5 11 3 4.22 0.27 -6 12 3 0.06 0.14 -4 12 3 2.28 0.15 -2 12 3 1.30 0.14 0 12 3 1.24 0.14 2 12 3 2.27 0.16 4 12 3 0.08 0.13 -5 13 3 1.50 0.18 -3 13 3 31.82 0.93 -1 13 3 1.08 0.15 1 13 3 30.97 0.90 3 13 3 1.22 0.18 5 13 3 8.37 0.92 -6 14 3 3.97 0.37 -4 14 3 3.05 0.34 -2 14 3 0.25 0.13 0 14 3 0.13 0.12 2 14 3 2.67 0.26 4 14 3 3.50 0.63 -3 15 3 3.84 0.30 -1 15 3 42.39 1.20 1 15 3 4.87 0.34 -2 16 3 1.76 0.26 0 16 3 1.09 0.41 -10 0 4 161.46 5.30 -8 0 4 0.21 0.11 -6 0 4 361.99 8.98 -4 0 4 13.25 0.37 -2 0 4 425.74 9.68 0 0 4 68.11 1.61 2 0 4 136.17 3.18 4 0 4 90.49 3.21 6 0 4 11.11 0.56 8 0 4 72.37 2.65 -11 1 4 33.86 0.94 -9 1 4 31.72 0.86 -7 1 4 26.96 0.62 -5 1 4 191.19 3.40 -3 1 4 4.11 0.10 -1 1 4 413.61 6.65 1 1 4 1.91 0.07 3 1 4 292.36 5.57 5 1 4 2.34 0.19 7 1 4 100.12 2.55 -10 2 4 87.47 2.11 -8 2 4 1.20 0.13 -6 2 4 209.14 4.13 -4 2 4 5.10 0.13 -2 2 4 287.29 4.65 0 2 4 49.98 0.85 2 2 4 109.53 2.14 4 2 4 75.13 1.50 6 2 4 11.39 0.42 8 2 4 56.22 1.53 -11 3 4 32.04 1.76 -9 3 4 39.01 1.03 -7 3 4 47.83 0.98 -5 3 4 210.87 4.17 -3 3 4 75.45 1.26 -1 3 4 491.77 7.92 1 3 4 49.08 0.91 3 3 4 319.90 6.07 5 3 4 14.32 0.43 7 3 4 113.31 2.88 -10 4 4 67.05 1.67 -8 4 4 11.99 0.35 -6 4 4 164.37 3.28 -4 4 4 50.92 0.99 -2 4 4 225.20 3.64 0 4 4 96.68 1.60 2 4 4 125.56 2.45 4 4 4 81.71 1.64 6 4 4 30.67 0.89 8 4 4 47.60 1.86 -9 5 4 32.02 0.76 -7 5 4 38.26 0.81 -5 5 4 80.70 1.65 -3 5 4 55.68 1.10 -1 5 4 118.66 1.95 1 5 4 39.77 0.83 3 5 4 75.54 1.53 5 5 4 15.57 0.41 7 5 4 31.05 0.92 -10 6 4 21.48 0.63 -8 6 4 42.15 0.90 -6 6 4 47.66 1.03 -4 6 4 75.09 1.40 -2 6 4 75.76 1.46 0 6 4 75.82 1.36 2 6 4 56.02 1.14 4 6 4 32.57 0.73 6 6 4 26.11 0.63 -9 7 4 21.38 0.59 -7 7 4 36.19 0.79 -5 7 4 29.05 0.67 -3 7 4 91.41 1.77 -1 7 4 23.55 0.59 1 7 4 94.66 1.87 3 7 4 12.05 0.33 5 7 4 49.29 1.06 7 7 4 6.22 0.41 -8 8 4 80.96 1.62 -6 8 4 6.88 0.23 -4 8 4 130.82 2.46 -2 8 4 33.84 0.71 0 8 4 108.39 2.13 2 8 4 58.28 1.20 4 8 4 35.05 0.79 6 8 4 50.65 1.10 -9 9 4 40.43 1.14 -7 9 4 79.57 1.68 -5 9 4 42.17 0.89 -3 9 4 230.40 4.32 -1 9 4 32.36 0.86 1 9 4 270.00 5.16 3 9 4 15.10 0.40 5 9 4 153.46 3.03 -8 10 4 113.01 3.01 -6 10 4 0.55 0.09 -4 10 4 156.82 3.03 -2 10 4 12.12 0.41 0 10 4 99.28 2.82 2 10 4 38.43 0.84 4 10 4 24.52 0.60 6 10 4 51.02 1.49 -7 11 4 27.58 0.89 -5 11 4 0.58 0.09 -3 11 4 85.72 2.12 -1 11 4 4.67 0.23 1 11 4 108.51 2.45 3 11 4 9.95 0.31 5 11 4 63.85 1.56 -6 12 4 0.42 0.10 -4 12 4 114.95 2.80 -2 12 4 2.34 0.19 0 12 4 61.70 1.57 2 12 4 16.10 0.49 4 12 4 11.33 0.41 -5 13 4 10.51 0.42 -3 13 4 110.97 2.71 -1 13 4 2.15 0.19 1 13 4 130.93 3.17 3 13 4 0.42 0.12 -4 14 4 77.38 1.97 -2 14 4 9.30 0.44 0 14 4 59.35 1.53 2 14 4 25.47 0.94 -3 15 4 60.29 2.07 -1 15 4 8.55 0.37 1 15 4 74.90 4.99 -10 0 5 0.00 0.11 -8 0 5 0.10 0.09 -6 0 5 0.00 0.07 -4 0 5 0.08 0.04 -2 0 5 0.06 0.04 0 0 5 0.04 0.03 2 0 5 0.01 0.06 4 0 5 0.02 0.09 6 0 5 0.07 0.11 -11 1 5 0.17 0.21 -9 1 5 4.93 0.24 -7 1 5 1.33 0.13 -5 1 5 3.87 0.14 -3 1 5 9.11 0.20 -1 1 5 0.03 0.02 1 1 5 10.47 0.24 3 1 5 1.77 0.16 5 1 5 4.91 0.25 7 1 5 2.44 0.23 -10 2 5 0.61 0.12 -8 2 5 32.76 0.88 -6 2 5 3.90 0.15 -4 2 5 65.58 1.28 -2 2 5 2.73 0.09 0 2 5 46.98 0.81 2 2 5 0.43 0.06 4 2 5 7.21 0.30 6 2 5 0.25 0.09 -9 3 5 2.93 0.21 -7 3 5 4.78 0.19 -5 3 5 1.81 0.11 -3 3 5 1.00 0.07 -1 3 5 29.11 0.52 1 3 5 16.42 0.38 3 3 5 39.32 0.80 5 3 5 20.95 0.66 7 3 5 21.45 0.71 -10 4 5 40.64 1.09 -8 4 5 11.66 0.34 -6 4 5 111.43 2.17 -4 4 5 22.11 0.49 -2 4 5 132.99 2.19 0 4 5 11.81 0.30 2 4 5 45.27 0.95 4 4 5 0.22 0.06 6 4 5 2.19 0.21 -9 5 5 8.43 0.30 -7 5 5 3.19 0.17 -5 5 5 0.11 0.05 -3 5 5 9.31 0.24 -1 5 5 19.61 0.44 1 5 5 49.96 1.03 3 5 5 40.11 0.87 5 5 5 51.01 1.39 7 5 5 20.14 0.95 -10 6 5 12.38 0.62 -8 6 5 55.08 1.13 -6 6 5 38.84 0.81 -4 6 5 101.50 1.96 -2 6 5 47.40 1.06 0 6 5 63.60 1.29 2 6 5 11.38 0.31 4 6 5 10.83 0.32 6 6 5 0.00 0.08 -9 7 5 8.40 0.30 -7 7 5 1.53 0.13 -5 7 5 0.03 0.04 -3 7 5 6.71 0.20 -1 7 5 19.99 0.57 1 7 5 28.36 0.64 3 7 5 45.50 0.98 5 7 5 25.16 0.62 -8 8 5 28.29 0.67 -6 8 5 25.74 0.58 -4 8 5 49.90 1.03 -2 8 5 29.33 0.80 0 8 5 31.60 0.79 2 8 5 11.20 0.32 4 8 5 3.22 0.18 6 8 5 0.12 0.11 -9 9 5 1.73 0.22 -7 9 5 0.49 0.09 -5 9 5 0.08 0.05 -3 9 5 2.45 0.19 -1 9 5 6.58 0.27 1 9 5 13.10 0.41 3 9 5 12.49 0.36 5 9 5 13.56 0.40 -8 10 5 0.74 0.13 -6 10 5 15.71 0.42 -4 10 5 2.73 0.21 -2 10 5 14.39 0.47 0 10 5 1.92 0.17 2 10 5 5.57 0.25 4 10 5 0.24 0.07 -7 11 5 0.04 0.07 -5 11 5 0.10 0.07 -3 11 5 0.07 0.07 -1 11 5 0.22 0.09 1 11 5 0.49 0.11 3 11 5 0.22 0.09 -6 12 5 0.74 0.12 -4 12 5 0.19 0.09 -2 12 5 1.12 0.15 0 12 5 0.00 0.07 2 12 5 0.17 0.09 -5 13 5 0.06 0.09 -3 13 5 0.40 0.11 -1 13 5 0.99 0.14 1 13 5 3.64 0.26 -4 14 5 2.72 0.31 -2 14 5 15.97 0.64 0 14 5 2.00 0.22 -10 0 6 0.06 0.20 -8 0 6 57.53 2.15 -6 0 6 14.02 0.66 -4 0 6 154.72 4.92 -2 0 6 36.33 0.96 0 0 6 157.16 4.11 2 0 6 17.15 0.81 4 0 6 64.56 2.53 6 0 6 0.65 0.25 -9 1 6 111.28 2.76 -7 1 6 1.84 0.17 -5 1 6 121.45 2.83 -3 1 6 40.92 0.91 -1 1 6 53.89 1.05 1 1 6 101.51 2.52 3 1 6 3.36 0.22 5 1 6 92.87 2.55 -10 2 6 19.75 0.66 -8 2 6 153.70 3.77 -6 2 6 17.89 0.52 -4 2 6 365.43 7.08 -2 2 6 19.09 0.47 0 2 6 372.22 7.45 2 2 6 14.39 0.50 4 2 6 164.65 4.27 6 2 6 14.23 0.57 -9 3 6 105.70 2.64 -7 3 6 23.24 0.70 -5 3 6 154.21 3.08 -3 3 6 95.36 1.94 -1 3 6 107.24 2.20 1 3 6 132.64 2.77 3 3 6 26.40 0.83 5 3 6 94.35 2.57 -10 4 6 15.35 1.16 -8 4 6 69.64 1.80 -6 4 6 18.28 0.47 -4 4 6 161.88 3.24 -2 4 6 24.84 0.72 0 4 6 164.22 3.33 2 4 6 18.33 0.47 4 4 6 72.71 1.99 -9 5 6 27.98 0.84 -7 5 6 16.77 0.53 -5 5 6 45.24 0.99 -3 5 6 36.72 0.81 -1 5 6 39.01 1.06 1 5 6 40.08 0.91 3 5 6 19.38 0.54 5 5 6 26.91 0.88 -8 6 6 12.15 0.40 -6 6 6 20.88 0.53 -4 6 6 16.91 0.43 -2 6 6 27.68 0.80 0 6 6 18.00 0.52 2 6 6 20.06 0.52 4 6 6 12.05 0.48 -9 7 6 13.68 0.49 -7 7 6 59.77 1.30 -5 7 6 37.00 0.84 -3 7 6 64.06 1.68 -1 7 6 66.01 1.73 1 7 6 37.23 0.97 3 7 6 57.62 1.29 5 7 6 13.40 0.54 -8 8 6 21.50 0.67 -6 8 6 124.58 2.57 -4 8 6 24.86 0.88 -2 8 6 182.85 4.56 0 8 6 24.02 0.74 2 8 6 125.40 2.97 4 8 6 18.10 0.55 -7 9 6 73.41 1.58 -5 9 6 15.62 0.55 -3 9 6 61.83 1.65 -1 9 6 57.73 1.56 1 9 6 20.25 0.65 3 9 6 69.97 1.76 -6 10 6 105.83 2.78 -4 10 6 0.38 0.15 -2 10 6 160.29 4.03 0 10 6 0.19 0.14 2 10 6 106.68 2.77 -7 11 6 71.65 4.87 -5 11 6 7.99 0.37 -3 11 6 47.48 1.31 -1 11 6 37.15 1.09 1 11 6 10.16 0.43 -4 12 6 3.71 0.28 -2 12 6 89.98 2.37 0 12 6 5.28 0.32 -1 13 6 26.05 1.50 -8 0 7 0.00 0.09 -6 0 7 0.06 0.08 -4 0 7 0.02 0.05 -2 0 7 0.09 0.05 0 0 7 0.06 0.08 2 0 7 0.03 0.10 4 0 7 0.16 0.12 -9 1 7 3.22 0.24 -7 1 7 1.35 0.15 -5 1 7 6.27 0.25 -3 1 7 0.09 0.04 -1 1 7 3.90 0.15 1 1 7 0.56 0.10 3 1 7 0.50 0.11 5 1 7 1.40 0.22 -8 2 7 3.05 0.23 -6 2 7 0.32 0.08 -4 2 7 24.23 0.54 -2 2 7 2.29 0.12 0 2 7 39.34 0.94 2 2 7 2.20 0.19 4 2 7 24.81 0.79 -9 3 7 15.23 0.52 -7 3 7 28.13 0.79 -5 3 7 15.85 0.42 -3 3 7 19.76 0.51 -1 3 7 2.74 0.14 1 3 7 2.28 0.16 3 3 7 1.78 0.19 -8 4 7 0.04 0.07 -6 4 7 25.18 0.62 -4 4 7 7.35 0.23 -2 4 7 76.04 1.87 0 4 7 15.87 0.40 2 4 7 74.13 1.92 4 4 7 7.96 0.37 -9 5 7 42.07 1.13 -7 5 7 31.19 0.75 -5 5 7 43.09 0.91 -3 5 7 18.26 0.55 -1 5 7 10.64 0.37 1 5 7 0.57 0.09 3 5 7 0.43 0.12 -8 6 7 5.73 0.29 -6 6 7 4.94 0.20 -4 6 7 37.24 1.01 -2 6 7 27.32 0.77 0 6 7 66.06 1.67 2 6 7 29.09 0.69 4 6 7 42.12 1.25 -7 7 7 36.82 0.87 -5 7 7 23.03 0.61 -3 7 7 20.37 0.62 -1 7 7 6.53 0.28 1 7 7 0.68 0.12 3 7 7 0.06 0.08 -8 8 7 1.12 0.15 -6 8 7 6.37 0.27 -4 8 7 17.19 0.56 -2 8 7 20.46 0.63 0 8 7 31.87 1.07 2 8 7 19.66 0.62 -7 9 7 9.63 0.35 -5 9 7 12.66 0.46 -3 9 7 6.34 0.29 -1 9 7 3.05 0.23 1 9 7 0.22 0.10 -6 10 7 2.63 0.23 -4 10 7 0.68 0.13 -2 10 7 9.51 0.38 0 10 7 1.20 0.16 2 10 7 10.14 0.91 -5 11 7 0.64 0.25 -3 11 7 0.16 0.09 -1 11 7 0.24 0.10 -8 0 8 49.23 1.81 -6 0 8 41.84 1.53 -4 0 8 24.70 0.97 -2 0 8 121.27 3.08 0 0 8 4.07 0.31 2 0 8 150.03 5.27 -9 1 8 1.02 0.52 -7 1 8 127.50 3.00 -5 1 8 2.85 0.20 -3 1 8 161.85 3.63 -1 1 8 0.20 0.08 1 1 8 84.65 2.17 3 1 8 6.68 0.34 -8 2 8 37.92 1.04 -6 2 8 30.12 0.83 -4 2 8 18.19 0.48 -2 2 8 87.17 2.30 0 2 8 1.15 0.14 2 2 8 90.12 2.31 -7 3 8 136.26 3.20 -5 3 8 9.42 0.30 -3 3 8 166.88 3.94 -1 3 8 14.54 0.55 1 3 8 91.86 2.36 3 3 8 16.95 0.60 -8 4 8 43.24 1.16 -6 4 8 44.84 1.16 -4 4 8 39.51 1.06 -2 4 8 78.36 1.94 0 4 8 18.14 0.67 2 4 8 68.05 1.80 -7 5 8 33.85 0.93 -5 5 8 13.77 0.46 -3 5 8 47.63 1.24 -1 5 8 18.03 0.57 1 5 8 31.41 1.33 3 5 8 16.28 0.83 -8 6 8 13.53 0.72 -6 6 8 21.30 0.63 -4 6 8 27.89 0.80 -2 6 8 25.43 0.75 0 6 8 31.68 0.88 2 6 8 17.90 0.90 -7 7 8 4.24 0.31 -5 7 8 42.07 1.13 -3 7 8 7.95 0.34 -1 7 8 39.29 1.08 1 7 8 10.85 0.44 -6 8 8 29.78 0.89 -4 8 8 47.09 1.27 -2 8 8 14.44 0.51 0 8 8 58.97 1.55 -5 9 8 138.49 4.90 -3 9 8 11.78 0.45 -1 9 8 108.50 3.15 -4 10 8 31.53 3.04 -6 0 9 0.08 0.12 0 0 9 0.13 0.24 -7 1 9 6.95 0.33 -5 1 9 0.34 0.23 -3 1 9 12.28 0.90 -1 1 9 0.42 0.23 1 1 9 7.29 0.37 -6 2 9 0.66 0.19 -4 2 9 1.54 0.25 -2 2 9 0.77 0.22 0 2 9 0.20 0.16 -7 3 9 15.92 0.82 -5 3 9 18.05 1.16 -3 3 9 26.12 0.85 -6 4 9 8.80 0.75 -4 4 9 0.16 0.15 -2 4 9 0.14 0.14 -5 5 9 65.25 2.27 -3 5 9 14.58 0.53 -1 5 9 64.48 1.98 -6 6 9 8.50 0.69 -4 6 9 0.46 0.16 -2 6 9 0.03 0.19 -5 7 9 6.71 0.58 -3 7 9 64.62 1.69 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 25243 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.0000 0.0000 0.0000 0.00597(6) Uani 1 2 d S . P . . Cl1 Cl -0.22880(3) -0.04319(2) 0.17239(4) 0.00797(7) Uani 1 1 d . . . . . N1 N 0.0000 0.32387(13) -0.2500 0.0102(2) Uani 1 2 d S T P . . O1 O 0.00879(12) 0.17315(7) 0.08574(12) 0.00957(16) Uani 1 1 d . . . . . C1 C 0.0000 0.22251(14) 0.2500 0.0091(3) Uani 1 2 d S T P . . H1 H 0.0000 0.308(2) 0.2500 0.017(6) Uiso 1 2 d S . P . . H2B H 0.099(3) 0.369(2) -0.229(3) 0.029(5) Uiso 1 1 d . . . . . H2A H 0.017(3) 0.2785(18) -0.141(3) 0.021(5) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.00765(10) 0.00625(10) 0.00434(10) 0.00009(6) 0.00230(7) -0.00001(6) Cl1 0.00808(12) 0.01023(13) 0.00588(12) -0.00068(8) 0.00255(8) -0.00121(8) N1 0.0132(6) 0.0093(6) 0.0080(6) 0.000 0.0032(5) 0.000 O1 0.0155(4) 0.0077(4) 0.0067(4) 0.0000(3) 0.0051(3) -0.0001(3) C1 0.0115(7) 0.0070(6) 0.0099(7) 0.000 0.0052(5) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Ni1 O1 180.0 5 . O1 Ni1 Cl1 89.01(3) 5 6 O1 Ni1 Cl1 90.99(3) . 6 O1 Ni1 Cl1 90.99(3) 5 2 O1 Ni1 Cl1 89.01(3) . 2 Cl1 Ni1 Cl1 180.000(15) 6 2 O1 Ni1 Cl1 88.59(3) 5 . O1 Ni1 Cl1 91.41(3) . . Cl1 Ni1 Cl1 93.41(2) 6 . Cl1 Ni1 Cl1 86.59(2) 2 . O1 Ni1 Cl1 91.41(3) 5 5 O1 Ni1 Cl1 88.59(3) . 5 Cl1 Ni1 Cl1 86.59(2) 6 5 Cl1 Ni1 Cl1 93.41(2) 2 5 Cl1 Ni1 Cl1 179.999(12) . 5 Ni1 Cl1 Ni1 88.70(2) 2 . C1 O1 Ni1 132.02(9) . . O1 C1 O1 127.37(15) . 2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ni1 O1 2.0418(9) 5 Ni1 O1 2.0418(9) . Ni1 Cl1 2.4124(9) 6 Ni1 Cl1 2.4124(9) 2 Ni1 Cl1 2.4180(6) . Ni1 Cl1 2.4180(6) 5 Cl1 Ni1 2.4124(9) 2 O1 C1 1.2621(11) . C1 O1 1.2621(11) 2 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H2A O1 0.874(19) 1.958(19) 2.8235(13) 169.9(18) .